B6K

Biphenyl 3,3',4,4',5,5'-hexakisphosphate

Created:	2015-07-07
Last modified:	2016-04-13

Find Related PDB Entry
1 entries where B6K is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	12

2D diagram of B6K

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Biphenyl 3,3',4,4',5,5'-hexakisphosphate
Systematic Name (OpenEye OEToolkits)	[2,3-diphosphonooxy-5-(3,4,5-triphosphonooxyphenyl)phenyl] dihydrogen phosphate
Formula	C₁₂ H₁₆ O₂₄ P₆
Molecular Weight	730.084
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2
SMILES	OpenEye OEToolkits	1.7.6	c1c(cc(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)c2cc(c(c(c2)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.385	O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1c(cc(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)c2cc(c(c(c2)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
InChIKey	InChI	1.03	XJTGIQJLTGTMQT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118987001

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.